U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCa2I6 by Materials Project
Abstract
BaCa2I6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. All Ba–I bond lengths are 3.46 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent CaI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ca–I bond distances ranging from 3.16–3.21 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms.
- Publication Date:
- Other Number(s):
- mp-754572
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Ca-I; BaCa2I6; crystal structure
- OSTI Identifier:
- 1289477
- DOI:
- https://doi.org/10.17188/1289477
Citation Formats
Materials Data on BaCa2I6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289477.
Materials Data on BaCa2I6 by Materials Project. United States. doi:https://doi.org/10.17188/1289477
2020.
"Materials Data on BaCa2I6 by Materials Project". United States. doi:https://doi.org/10.17188/1289477. https://www.osti.gov/servlets/purl/1289477. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1289477,
title = {Materials Data on BaCa2I6 by Materials Project},
abstractNote = {BaCa2I6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. All Ba–I bond lengths are 3.46 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent CaI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ca–I bond distances ranging from 3.16–3.21 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1289477},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}